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MAYBRIDGE-ZINC00150693

 MMsINC code: MMs02141639
Type: Neutral
Formula: C11H14F2N2S
SMILES:   S=C(Nc1c(F)cccc1F)NC(C)(C)C
InChI:   InChI=1/C11H14F2N2S/c1-11(2,3)15-10(16)14-9-7(12)5-4-6-8(9)13/h4-6H,1-3H3,(H2,14,15,16)

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Potential Energy
Epot(MMFF94)=131.853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.309 g/mol  logS: -4.21642  SlogP: 3.0497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848874  Sterimol/B1: 2.4801  Sterimol/B2: 2.574  Sterimol/B3: 3.99157
  Sterimol/B4: 5.55164  Sterimol/L: 13.4068 
 
 Surface and Volume Properties
  Accessible surface: 431.473  Positive charged surface: 246.608  Negative charged surface: 184.865  Volume: 218.25
  Hydrophobic surface: 314.665  Hydrophilic surface: 116.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.